2-[4-[[[6-[cyclopropyl-[[3-(1,1-difluoroethoxy)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[[3-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide

C100H106F12N22O5 — CID 158522927

About 2-[4-[[[6-[cyclopropyl-[[3-(1,1-difluoroethoxy)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[[3-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide

2-[4-[[[6-[cyclopropyl-[[3-(1,1-difluoroethoxy)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[[3-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide (PubChem CID 158522927) has the molecular formula C100H106F12N22O5 and a molecular weight of 1924.07 g/mol. Its IUPAC name is 2-[4-[[[6-[cyclopropyl-[[3-(1,1-difluoroethoxy)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[[3-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide.

Molecular Properties

• Compound Name: 2-[4-[[[6-[cyclopropyl-[[3-(1,1-difluoroethoxy)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[[3-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide
• PubChem CID: 158522927
• Molecular Formula: C100H106F12N22O5
• Molecular Weight: 1924.07 g/mol
• Exact Mass: 1922.85
• IUPAC Name: 2-[4-[[[6-[cyclopropyl-[[3-(1,1-difluoroethoxy)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[[3-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide
• SMILES: CC(F)(F)Oc1cccc(CN(c2ncnc(NCc3ccc(CC(N)=O)cc3)c2F)C2CC2)c1.CC(F)(F)c1cccc(CN(c2ncnc(NCc3ccc(CC(N)=O)cc3)c2F)C2CC2)c1.CC(c1ccc(C(C)(F)F)cn1)N(c1ncnc(NCc2ccc(CC(N)=O)cc2)c1F)C1CC1.CC(c1ccc(C(C)(F)F)nc1)N(c1ncnc(NCc2ccc(CC(N)=O)cc2)c1F)C1CC1
• InChI: InChI=1S/2C25H27F3N6O.C25H26F3N5O2.C25H26F3N5O/c1-15(20-10-7-18(13-30-20)25(2,27)28)34(19-8-9-19)24-22(26)23(32-14-33-24)31-12-17-5-3-16(4-6-17)11-21(29)35;1-15(18-7-10-20(30-13-18)25(2,27)28)34(19-8-9-19)24-22(26)23(32-14-33-24)31-12-17-5-3-16(4-6-17)11-21(29)35;1-25(27,28)35-20-4-2-3-18(11-20)14-33(19-9-10-19)24-22(26)23(31-15-32-24)30-13-17-7-5-16(6-8-17)12-21(29)34;1-25(27,28)19-4-2-3-18(11-19)14-33(20-9-10-20)24-22(26)23(31-15-32-24)30-13-17-7-5-16(6-8-17)12-21(29)34/h2*3-7,10,13-15,19H,8-9,11-12H2,1-2H3,(H2,29,35)(H,31,32,33);2-8,11,15,19H,9-10,12-14H2,1H3,(H2,29,34)(H,30,31,32);2-8,11,15,20H,9-10,12-14H2,1H3,(H2,29,34)(H,30,31,32)
• InChIKey: HMLADSUCDVROHO-UHFFFAOYSA-N
• XLogP: 17.94
• TPSA: 371.57 Ų
• H-Bond Donors: 8
• H-Bond Acceptors: 23
• Rotatable Bonds: 41
• Heavy Atoms: 139
• Complexity: —

Lipinski Rule of Five

4 violations

Rule	Value
MW ≤ 500	1924.07
LogP ≤ 5	17.94
H-Bond Donors ≤ 5	8
H-Bond Acceptors ≤ 10	23

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[[6-[cyclopropyl-[[3-(1,1-difluoroethoxy)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[[3-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide?

The IUPAC name of 2-[4-[[[6-[cyclopropyl-[[3-(1,1-difluoroethoxy)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[[3-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide (CID 158522927) is 2-[4-[[[6-[cyclopropyl-[[3-(1,1-difluoroethoxy)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[[3-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide.

What is the SMILES notation for 2-[4-[[[6-[cyclopropyl-[[3-(1,1-difluoroethoxy)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[[3-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide?

The canonical SMILES for 2-[4-[[[6-[cyclopropyl-[[3-(1,1-difluoroethoxy)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[[3-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide is CC(F)(F)Oc1cccc(CN(c2ncnc(NCc3ccc(CC(N)=O)cc3)c2F)C2CC2)c1.CC(F)(F)c1cccc(CN(c2ncnc(NCc3ccc(CC(N)=O)cc3)c2F)C2CC2)c1.CC(c1ccc(C(C)(F)F)cn1)N(c1ncnc(NCc2ccc(CC(N)=O)cc2)c1F)C1CC1.CC(c1ccc(C(C)(F)F)nc1)N(c1ncnc(NCc2ccc(CC(N)=O)cc2)c1F)C1CC1.

What is the InChIKey of 2-[4-[[[6-[cyclopropyl-[[3-(1,1-difluoroethoxy)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[[3-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide?

The InChIKey is HMLADSUCDVROHO-UHFFFAOYSA-N. The full InChI is InChI=1S/2C25H27F3N6O.C25H26F3N5O2.C25H26F3N5O/c1-15(20-10-7-18(13-30-20)25(2,27)28)34(19-8-9-19)24-22(26)23(32-14-33-24)31-12-17-5-3-16(4-6-17)11-21(29)35;1-15(18-7-10-20(30-13-18)25(2,27)28)34(19-8-9-19)24-22(26)23(32-14-33-24)31-12-17-5-3-16(4-6-17)11-21(29)35;1-25(27,28)35-20-4-2-3-18(11-20)14-33(19-9-10-19)24-22(26)23(31-15-32-24)30-13-17-7-5-16(6-8-17)12-21(29)34;1-25(27,28)19-4-2-3-18(11-19)14-33(20-9-10-20)24-22(26)23(31-15-32-24)30-13-17-7-5-16(6-8-17)12-21(29)34/h2*3-7,10,13-15,19H,8-9,11-12H2,1-2H3,(H2,29,35)(H,31,32,33);2-8,11,15,19H,9-10,12-14H2,1H3,(H2,29,34)(H,30,31,32);2-8,11,15,20H,9-10,12-14H2,1H3,(H2,29,34)(H,30,31,32).

What are the key properties of 2-[4-[[[6-[cyclopropyl-[[3-(1,1-difluoroethoxy)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[[3-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide?

2-[4-[[[6-[cyclopropyl-[[3-(1,1-difluoroethoxy)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[[3-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide has a molecular weight of 1924.07 g/mol, XLogP of 17.94, 41 rotatable bonds, 8 hydrogen bond donors, and 23 hydrogen bond acceptors.

Where does this data come from?

All data for 2-[4-[[[6-[cyclopropyl-[[3-(1,1-difluoroethoxy)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[[3-(1,1-difluoroethyl)phenyl]methyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[1-[5-(1,1-difluoroethyl)-2-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide;2-[4-[[[6-[cyclopropyl-[1-[6-(1,1-difluoroethyl)-3-pyridinyl]ethyl]amino]-5-fluoropyrimidin-4-yl]amino]methyl]phenyl]acetamide is sourced from PubChem (CID 158522927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).